N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 572522
• 分子式: C23H25FN4O2S
• 平均质量: 440.5336032
• 单一同位素质量: 440.16822528
• SMILES: n1(c(nnc1CNC(=O)C1Oc2c(C1)cccc2)SCc1c(F)cccc1)CC(C)C
• Canonical SMILES: CC(Cn1c(CNC(=O)C2Cc3c(O2)cccc3)nnc1SCc1ccccc1F)C
• InChI: InChI=1S/C23H25FN4O2S/c1-15(2)13-28-21(26-27-23(28)31-14-17-8-3-5-9-18(17)24)12-25-22(29)20-11-16-7-4-6-10-19(16)30-20/h3-10,15,20H,11-14H2,1-2H3,(H,25,29)
• InChIKey: ULCFRUOGEDRQPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-4H-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-[(5-{[(2-fluorophenyl)methyl]sulfanyl}-4-(2-methylpropyl)-1,2,4-triazol-3-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-({5-[(2-fluorobenzyl)thio]-4-isobutyl-4H-1,2,4-triazol-3-yl}methyl)-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

Provided by Chembridge

• Log P: 2.93
• LOG S: -6.07
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1

JChem

• 摩尔折射率: 121.2415 cm^3
• 极化性: 45.839417 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 11.9363165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.22467
• LogD (pH = 7.4): 4.224686
• Log P: 4.2246976